OW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C6 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C7 | N1 | sing | 1.35Å | 1.61Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | C11 | sing | 1.38Å | 9.68Å | Aromatic |
| C11 | C9 | doub | 1.41Å | 0.00Å | Aromatic |
| C9 | C12 | sing | 1.47Å | 0.00Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 0.00Å | Aromatic |
| C13 | N1 | sing | 1.37Å | 9.68Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 0.00Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 0.00Å | Aromatic |
| N3 | C15 | sing | 1.32Å | 0.00Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 0.00Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 0.00Å | Aromatic |
| C12 | C17 | sing | 1.43Å | 0.00Å | |
| C17 | N2 | trip | 1.14Å | 0.00Å | |
| C13 | H8 | sing | 1.08Å | 0.00Å | |
| C10 | H9 | sing | 1.08Å | 0.00Å | |
| C15 | H10 | sing | 1.08Å | 0.00Å | |
| C16 | H11 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C6 | 128.2° | 120.0° |
| O1 | C7 | N1 | 107.3° | 120.0° |
| C5 | C4 | C3 | 121.5° | 120.1° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C5 | C4 | H1 | 119.2° | 119.9° |
| C4 | C5 | H2 | 119.9° | 120.1° |
| C4 | C3 | C2 | 119.5° | 120.4° |
| C3 | C4 | H1 | 119.3° | 120.0° |
| C4 | C3 | H4 | 120.3° | 119.8° |
| C5 | C6 | C7 | 120.4° | 120.2° |
| C5 | C6 | C8 | 116.9° | 119.7° |
| C6 | C5 | H2 | 119.8° | 120.1° |
| C7 | C6 | C8 | 122.6° | 120.1° |
| C6 | C7 | N1 | 106.4° | 120.0° |
| C6 | C8 | C2 | 123.1° | 119.8° |
| C6 | C8 | H3 | 118.4° | 120.1° |
| C3 | C2 | C8 | 117.7° | 120.1° |
| C3 | C2 | C1 | 121.5° | 119.9° |
| C2 | C3 | H4 | 120.2° | 119.8° |
| C8 | C2 | C1 | 120.2° | 119.9° |
| C2 | C8 | H3 | 118.4° | 120.1° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C7 | N1 | C11 | 104.3° | 124.9° |
| C7 | N1 | C13 | 104.3° | 124.9° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| N1 | C11 | C9 | 90.0° | 107.6° |
| C11 | N1 | C13 | 0.0° | 110.2° |
| N1 | C11 | C16 | 90.0° | 134.3° |
| C11 | C9 | C12 | 90.0° | 105.9° |
| C11 | C9 | C10 | 90.0° | 119.3° |
| C9 | C11 | C16 | 90.0° | 118.1° |
| C9 | C12 | C13 | 90.0° | 106.6° |
| C12 | C9 | C10 | 90.0° | 134.8° |
| C9 | C12 | C17 | 90.0° | 126.7° |
| C12 | C13 | N1 | 90.0° | 109.7° |
| C13 | C12 | C17 | 90.0° | 126.6° |
| C12 | C13 | H8 | 90.0° | 125.2° |
| N1 | C13 | H8 | 90.0° | 125.1° |
| C9 | C10 | N3 | 90.0° | 120.2° |
| C9 | C10 | H9 | 90.0° | 119.9° |
| C10 | N3 | C15 | 90.0° | 122.2° |
| N3 | C10 | H9 | 90.0° | 120.0° |
| N3 | C15 | C16 | 90.0° | 121.4° |
| N3 | C15 | H10 | 90.0° | 119.3° |
| C15 | C16 | C11 | 90.0° | 118.9° |
| C16 | C15 | H10 | 90.0° | 119.2° |
| C15 | C16 | H11 | 90.0° | 120.6° |
| C11 | C16 | H11 | 90.0° | 120.6° |
| C12 | C17 | N2 | 90.0° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C6 | C5 | 70.6° | 141.7° |
| O1 | C7 | C6 | N1 | 128.7° | 180.0° |
| O1 | C7 | C6 | C8 | 113.3° | 38.2° |
| O1 | C7 | N1 | C11 | 29.7° | 3.7° |
| O1 | C7 | N1 | C13 | 29.7° | 176.6° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| C4 | C5 | C6 | C8 | 4.3° | 0.0° |
| C5 | C4 | C3 | C2 | 11.7° | 0.0° |
| C5 | C4 | C3 | H4 | 168.3° | 180.0° |
| C3 | C4 | C5 | C6 | 8.7° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C8 | 10.2° | 0.0° |
| C4 | C3 | C2 | C1 | 179.2° | 180.0° |
| C3 | C4 | C5 | H2 | 171.3° | 180.0° |
| C5 | C6 | C7 | C8 | 176.2° | 180.0° |
| C5 | C6 | C8 | C2 | 3.3° | 0.0° |
| C5 | C6 | C7 | N1 | 160.7° | 38.3° |
| C6 | C5 | C4 | H1 | 171.3° | 179.7° |
| C5 | C6 | C8 | H3 | 176.7° | 179.9° |
| C7 | C6 | C8 | C2 | 179.6° | 180.0° |
| C7 | C6 | C5 | H2 | 0.7° | 0.0° |
| C7 | C6 | C8 | H3 | 0.4° | 0.1° |
| C6 | C7 | N1 | C11 | 169.7° | 176.3° |
| C6 | C7 | N1 | C13 | 169.7° | 3.4° |
| C6 | C8 | C2 | C3 | 6.3° | 0.0° |
| C6 | C8 | C2 | H3 | 180.0° | 179.9° |
| C6 | C8 | C2 | C1 | 177.0° | 180.0° |
| C8 | C6 | C7 | N1 | 15.5° | 141.7° |
| C8 | C6 | C5 | H2 | 175.7° | 180.0° |
| C3 | C2 | C8 | C1 | 170.8° | 180.0° |
| C2 | C3 | C4 | H1 | 168.3° | 179.7° |
| C3 | C2 | C8 | H3 | 173.7° | 179.9° |
| C3 | C2 | C1 | H5 | 94.9° | 90.1° |
| C3 | C2 | C1 | H6 | 145.1° | 150.0° |
| C3 | C2 | C1 | H7 | 25.0° | 30.0° |
| C8 | C2 | C3 | H4 | 169.8° | 180.0° |
| C8 | C2 | C1 | H5 | 94.7° | 90.0° |
| C8 | C2 | C1 | H6 | 25.3° | 30.0° |
| C8 | C2 | C1 | H7 | 145.4° | 150.0° |
| C1 | C2 | C8 | H3 | 3.0° | 0.1° |
| C1 | C2 | C3 | H4 | 0.8° | 0.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C7 | N1 | C11 | C13 | 90.0° | 179.7° |
| C7 | N1 | C11 | C9 | 90.0° | 180.0° |
| C7 | N1 | C13 | C12 | 90.0° | 179.9° |
| C7 | N1 | C11 | C16 | 90.0° | 0.1° |
| C7 | N1 | C13 | H8 | 90.0° | 0.3° |
| H1 | C4 | C5 | H2 | 8.7° | 0.3° |
| H1 | C4 | C3 | H4 | 11.7° | 0.3° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| N1 | C11 | C9 | C16 | 90.0° | 180.0° |
| N1 | C11 | C9 | C12 | 90.0° | 0.0° |
| C11 | N1 | C13 | C12 | 90.0° | 0.4° |
| N1 | C11 | C9 | C10 | 90.0° | 180.0° |
| N1 | C11 | C16 | C15 | 90.0° | 180.0° |
| C11 | N1 | C13 | H8 | 90.0° | 180.0° |
| N1 | C11 | C16 | H11 | 90.0° | 0.1° |
| C11 | C9 | C12 | C10 | 90.0° | 179.9° |
| C11 | C9 | C12 | C13 | 90.0° | 0.3° |
| C9 | C11 | N1 | C13 | 90.0° | 0.2° |
| C11 | C9 | C10 | N3 | 90.0° | 0.0° |
| C9 | C11 | C16 | C15 | 90.0° | 0.0° |
| C11 | C9 | C12 | C17 | 90.0° | 180.0° |
| C11 | C9 | C10 | H9 | 90.0° | 180.0° |
| C9 | C11 | C16 | H11 | 90.0° | 179.9° |
| C9 | C12 | C13 | C17 | 90.0° | 179.8° |
| C9 | C12 | C13 | N1 | 90.0° | 0.4° |
| C12 | C9 | C10 | N3 | 90.0° | 179.9° |
| C12 | C9 | C11 | C16 | 90.0° | 180.0° |
| C9 | C12 | C17 | N2 | 90.0° | 13.9° |
| C9 | C12 | C13 | H8 | 90.0° | 180.0° |
| C12 | C9 | C10 | H9 | 90.0° | 0.0° |
| C12 | C13 | N1 | H8 | 90.0° | 179.6° |
| C13 | C12 | C9 | C10 | 90.0° | 179.8° |
| C13 | C12 | C17 | N2 | 90.0° | 166.3° |
| C13 | N1 | C11 | C16 | 90.0° | 179.8° |
| N1 | C13 | C12 | C17 | 90.0° | 179.8° |
| C9 | C10 | N3 | H9 | 90.0° | 180.0° |
| C9 | C10 | N3 | C15 | 90.0° | 0.0° |
| C10 | C9 | C11 | C16 | 90.0° | 0.0° |
| C10 | C9 | C12 | C17 | 90.0° | 0.0° |
| C10 | N3 | C15 | C16 | 90.0° | 0.0° |
| C10 | N3 | C15 | H10 | 90.0° | 180.0° |
| N3 | C15 | C16 | H10 | 90.0° | 180.0° |
| N3 | C15 | C16 | C11 | 90.0° | 0.0° |
| C15 | N3 | C10 | H9 | 90.0° | 180.0° |
| N3 | C15 | C16 | H11 | 90.0° | 180.0° |
| C15 | C16 | C11 | H11 | 90.0° | 180.0° |
| C11 | C16 | C15 | H10 | 90.0° | 180.0° |
| C17 | C12 | C13 | H8 | 90.0° | 0.2° |
| H10 | C15 | C16 | H11 | 90.0° | 0.0° |
